[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate

C10H12Cl3NO6S2 — CID 88690250

IUPAC[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate
SMILESO=C(OCC[C@H]1C(=O)N[C@@H]1OC(=O)C(S)S)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO6S2/c11-10(12,13)3-19-9(17)18-2-1-4-5(15)14-6(4)20-7(16)8(21)22/h4,6,8,21-22H,1-3H2,(H,14,15)/t4-,6+/m0/s1
InChIKeyCLINEYVTZPRNHL-UJURSFKZSA-N
MW412.70 g/mol
LogP1.70
Rot. Bonds6

About [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate

[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate (PubChem CID 88690250) has the molecular formula C10H12Cl3NO6S2 and a molecular weight of 412.70 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Name[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate
PubChem CID88690250
Molecular FormulaC10H12Cl3NO6S2
Molecular Weight412.70 g/mol
Exact Mass410.92
IUPAC Name[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate
SMILESO=C(OCC[C@H]1C(=O)N[C@@H]1OC(=O)C(S)S)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO6S2/c11-10(12,13)3-19-9(17)18-2-1-4-5(15)14-6(4)20-7(16)8(21)22/h4,6,8,21-22H,1-3H2,(H,14,15)/t4-,6+/m0/s1
InChIKeyCLINEYVTZPRNHL-UJURSFKZSA-N
XLogP1.70
TPSA90.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate?
The IUPAC name of [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate (CID 88690250) is [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate?
The canonical SMILES for [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate is O=C(OCC[C@H]1C(=O)N[C@@H]1OC(=O)C(S)S)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate?
The InChIKey is CLINEYVTZPRNHL-UJURSFKZSA-N. The full InChI is InChI=1S/C10H12Cl3NO6S2/c11-10(12,13)3-19-9(17)18-2-1-4-5(15)14-6(4)20-7(16)8(21)22/h4,6,8,21-22H,1-3H2,(H,14,15)/t4-,6+/m0/s1.
What are the key properties of [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate?
[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate has a molecular weight of 412.70 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 88690250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).